Package Reference

• kliff.analyzers
  • EnergyForcesRMSE
    • EnergyForcesRMSE.run()
  • Fisher
    • Fisher.run()
• kliff.analyzers.fisher
  • Fisher
    • Fisher.run()
• kliff.analyzers.rmse
  • EnergyForcesRMSE
    • EnergyForcesRMSE.run()
  • AnalyzerError
• kliff.atomic_data
• kliff.dataset
  • Configuration
    • Configuration.from_file()
    • Configuration.to_file()
    • Configuration.from_colabfit()
    • Configuration.to_colabfit()
    • Configuration.from_ase_atoms()
    • Configuration.to_ase_atoms()
    • Configuration.cell
    • Configuration.PBC
    • Configuration.species
    • Configuration.coords
    • Configuration.energy
    • Configuration.forces
    • Configuration.stress
    • Configuration.weight
    • Configuration.identifier
    • Configuration.fingerprint
    • Configuration.path
    • Configuration.metadata
    • Configuration.get_num_atoms()
    • Configuration.get_num_atoms_by_species()
    • Configuration.get_volume()
    • Configuration.count_atoms_by_species()
    • Configuration.order_by_species()
    • Configuration.to_dict()
    • Configuration.bulk()
    • Configuration.get_supercell()
  • Dataset
    • Dataset.from_colabfit()
    • Dataset.add_from_colabfit()
    • Dataset.from_path()
    • Dataset.add_from_path()
    • Dataset.from_ase()
    • Dataset.add_from_ase()
    • Dataset.from_lmdb()
    • Dataset.add_from_lmdb()
    • Dataset.to_lmdb()
    • Dataset.from_huggingface()
    • Dataset.add_from_huggingface()
    • Dataset.to_path()
    • Dataset.to_ase()
    • Dataset.to_ase_list()
    • Dataset.to_colabfit()
    • Dataset.get_configs()
    • Dataset.save_weights()
    • Dataset.add_weights()
    • Dataset.add_metadata()
    • Dataset.get_metadata()
    • Dataset.metadata
    • Dataset.check_properties_consistency()
    • Dataset.get_manifest_checksum()
    • Dataset.get_dataset_from_manifest()
  • read_extxyz()
  • write_extxyz()
• kliff.dataset.configuration
  • Configuration
    • Configuration.from_file()
    • Configuration.to_file()
    • Configuration.from_colabfit()
    • Configuration.to_colabfit()
    • Configuration.from_ase_atoms()
    • Configuration.to_ase_atoms()
    • Configuration.cell
    • Configuration.PBC
    • Configuration.species
    • Configuration.coords
    • Configuration.energy
    • Configuration.forces
    • Configuration.stress
    • Configuration.weight
    • Configuration.identifier
    • Configuration.fingerprint
    • Configuration.path
    • Configuration.metadata
    • Configuration.get_num_atoms()
    • Configuration.get_num_atoms_by_species()
    • Configuration.get_volume()
    • Configuration.count_atoms_by_species()
    • Configuration.order_by_species()
    • Configuration.to_dict()
    • Configuration.bulk()
    • Configuration.get_supercell()
  • ConfigurationError
• kliff.dataset.dataset
  • Dataset
    • Dataset.from_colabfit()
    • Dataset.add_from_colabfit()
    • Dataset.from_path()
    • Dataset.add_from_path()
    • Dataset.from_ase()
    • Dataset.add_from_ase()
    • Dataset.from_lmdb()
    • Dataset.add_from_lmdb()
    • Dataset.to_lmdb()
    • Dataset.from_huggingface()
    • Dataset.add_from_huggingface()
    • Dataset.to_path()
    • Dataset.to_ase()
    • Dataset.to_ase_list()
    • Dataset.to_colabfit()
    • Dataset.get_configs()
    • Dataset.save_weights()
    • Dataset.add_weights()
    • Dataset.add_metadata()
    • Dataset.get_metadata()
    • Dataset.metadata
    • Dataset.check_properties_consistency()
    • Dataset.get_manifest_checksum()
    • Dataset.get_dataset_from_manifest()
  • DatasetError
• kliff.dataset.dataset_torch
  • FingerprintsDataset
  • fingerprints_collate_fn()
• kliff.dataset.extxyz
  • read_extxyz()
  • write_extxyz()
• kliff.dataset.weight
  • Weight
    • Weight.compute_weight()
    • Weight.config_weight
    • Weight.energy_weight
    • Weight.forces_weight
    • Weight.stress_weight
    • Weight.to_dict()
  • MagnitudeInverseWeight
    • MagnitudeInverseWeight.default_weight_params
    • MagnitudeInverseWeight.compute_weight()
  • WeightError
• kliff.error
  • InputError
  • KeyNotFoundError
  • report_import_error()
• kliff.legacy
• kliff.legacy.calculators
  • Calculator
    • Calculator.create()
    • Calculator.get_compute_arguments()
    • Calculator.compute()
    • Calculator.get_energy()
    • Calculator.get_forces()
    • Calculator.get_stress()
    • Calculator.get_prediction()
    • Calculator.get_reference()
    • Calculator.get_opt_params()
    • Calculator.get_num_opt_params()
    • Calculator.opt_params_has_bounds()
    • Calculator.get_opt_params_bounds()
    • Calculator.update_model_params()
  • CalculatorTorch
    • CalculatorTorch.implemented_property
    • CalculatorTorch.create()
    • CalculatorTorch.get_fingerprints()
    • CalculatorTorch.get_compute_arguments()
    • CalculatorTorch.set_fingerprints()
    • CalculatorTorch.fit()
    • CalculatorTorch.compute()
    • CalculatorTorch.model
    • CalculatorTorch.save_model()
    • CalculatorTorch.get_energy()
    • CalculatorTorch.get_forces()
    • CalculatorTorch.get_stress()
    • CalculatorTorch.get_size_opt_params()
    • CalculatorTorch.get_num_opt_params()
    • CalculatorTorch.get_opt_params()
    • CalculatorTorch.update_model_params()
• kliff.legacy.calculators.calculator
  • Calculator
    • Calculator.create()
    • Calculator.get_compute_arguments()
    • Calculator.compute()
    • Calculator.get_energy()
    • Calculator.get_forces()
    • Calculator.get_stress()
    • Calculator.get_prediction()
    • Calculator.get_reference()
    • Calculator.get_opt_params()
    • Calculator.get_num_opt_params()
    • Calculator.opt_params_has_bounds()
    • Calculator.get_opt_params_bounds()
    • Calculator.update_model_params()
  • CalculatorError
• kliff.legacy.calculators.calculator_torch
  • CalculatorTorch
    • CalculatorTorch.implemented_property
    • CalculatorTorch.create()
    • CalculatorTorch.get_fingerprints()
    • CalculatorTorch.get_compute_arguments()
    • CalculatorTorch.set_fingerprints()
    • CalculatorTorch.fit()
    • CalculatorTorch.compute()
    • CalculatorTorch.model
    • CalculatorTorch.save_model()
    • CalculatorTorch.get_energy()
    • CalculatorTorch.get_forces()
    • CalculatorTorch.get_stress()
    • CalculatorTorch.get_size_opt_params()
    • CalculatorTorch.get_num_opt_params()
    • CalculatorTorch.get_opt_params()
    • CalculatorTorch.update_model_params()
  • CalculatorTorchSeparateSpecies
    • CalculatorTorchSeparateSpecies.compute()
    • CalculatorTorchSeparateSpecies.model
    • CalculatorTorchSeparateSpecies.save_model()
  • CalculatorTorchError
• kliff.legacy.descriptors
  • Descriptor
    • Descriptor.size
    • Descriptor.mean
    • Descriptor.stdev
    • Descriptor.generate_fingerprints()
    • Descriptor.transform()
    • Descriptor.write_kim_params()
    • Descriptor.get_size()
    • Descriptor.get_mean()
    • Descriptor.get_stdev()
    • Descriptor.get_dtype()
    • Descriptor.get_cutoff()
    • Descriptor.get_hyperparams()
    • Descriptor.state_dict()
    • Descriptor.load_state_dict()
• kliff.legacy.descriptors.bispectrum
• kliff.legacy.descriptors.bispectrum.bispectrum
• kliff.legacy.descriptors.descriptor
  • Descriptor
    • Descriptor.size
    • Descriptor.mean
    • Descriptor.stdev
    • Descriptor.generate_fingerprints()
    • Descriptor.transform()
    • Descriptor.write_kim_params()
    • Descriptor.get_size()
    • Descriptor.get_mean()
    • Descriptor.get_stdev()
    • Descriptor.get_dtype()
    • Descriptor.get_cutoff()
    • Descriptor.get_hyperparams()
    • Descriptor.state_dict()
    • Descriptor.load_state_dict()
  • load_fingerprints()
  • generate_full_cutoff()
  • generate_unique_cutoff_pairs()
  • generate_species_code()
  • DescriptorError
• kliff.legacy.descriptors.symmetry_function
• kliff.legacy.descriptors.symmetry_function.sym_fn
• kliff.legacy.loss
  • energy_forces_residual()
  • energy_residual()
  • forces_residual()
  • Loss
  • LossPhysicsMotivatedModel
    • LossPhysicsMotivatedModel.scipy_minimize_methods
    • LossPhysicsMotivatedModel.scipy_minimize_methods_not_supported_args
    • LossPhysicsMotivatedModel.scipy_least_squares_methods
    • LossPhysicsMotivatedModel.scipy_least_squares_methods_not_supported_args
    • LossPhysicsMotivatedModel.minimize()
  • LossNeuralNetworkModel
    • LossNeuralNetworkModel.torch_minimize_methods
    • LossNeuralNetworkModel.minimize()
    • LossNeuralNetworkModel.save_optimizer_state()
    • LossNeuralNetworkModel.load_optimizer_state()
  • LossError
• kliff.legacy.nn
  • Dropout
    • Dropout.forward()
• kliff.log
  • set_logger()
  • get_log_level()
• kliff.models
  • Parameter
    • Parameter.name
    • Parameter.transform_function
    • Parameter.index
    • Parameter.bounds
    • Parameter.opt_mask
    • Parameter.name
    • Parameter.transform_function
    • Parameter.index
    • Parameter.bounds
    • Parameter.opt_mask
    • Parameter.transform()
    • Parameter.inverse_transform()
    • Parameter.copy_from_param_space()
    • Parameter.copy_from_model_space()
    • Parameter.get_numpy_array_model_space()
    • Parameter.get_numpy_array_param_space()
    • Parameter.get_opt_numpy_array_param_space()
    • Parameter.copy_at_param_space()
    • Parameter.add_transform()
    • Parameter.add_bounds_model_space()
    • Parameter.add_bounds_param_space()
    • Parameter.add_opt_mask()
    • Parameter.get_bounds_param_space()
    • Parameter.get_bounds_model_space()
    • Parameter.has_bounds()
    • Parameter.as_dict()
    • Parameter.save()
    • Parameter.from_dict()
    • Parameter.load()
    • Parameter.get_opt_param_name_value_and_indices()
    • Parameter.lower_bound
    • Parameter.upper_bound
    • Parameter.is_mutable
  • ComputeArguments
    • ComputeArguments.implemented_property
    • ComputeArguments.compute()
    • ComputeArguments.get_compute_flag()
    • ComputeArguments.get_property()
    • ComputeArguments.get_energy()
    • ComputeArguments.get_forces()
    • ComputeArguments.get_stress()
    • ComputeArguments.get_prediction()
    • ComputeArguments.get_reference()
  • Model
    • Model.init_model_params()
    • Model.init_influence_distance()
    • Model.init_supported_species()
    • Model.get_compute_argument_class()
    • Model.write_kim_model()
    • Model.get_influence_distance()
    • Model.get_supported_species()
    • Model.get_model_params()
    • Model.echo_model_params()
    • Model.read_opt_params()
    • Model.set_params_mutable()
    • Model.set_opt_params()
    • Model.set_one_opt_param()
    • Model.echo_opt_params()
    • Model.get_num_opt_params()
    • Model.get_opt_params()
    • Model.update_model_params()
    • Model.get_opt_param_name_value_and_indices()
    • Model.get_formatted_param_bounds()
    • Model.opt_params_has_bounds()
    • Model.save()
    • Model.load()
    • Model.named_parameters()
    • Model.parameters()
  • LennardJones
    • LennardJones.init_model_params()
    • LennardJones.init_influence_distance()
    • LennardJones.init_supported_species()
    • LennardJones.get_compute_argument_class()
  • KIMModel
    • KIMModel.init_model_params()
    • KIMModel.init_influence_distance()
    • KIMModel.init_supported_species()
    • KIMModel.get_compute_argument_class()
    • KIMModel.get_kim_model_params()
    • KIMModel.create_a_kim_compute_argument()
    • KIMModel.set_params_mutable()
    • KIMModel.set_one_opt_param()
    • KIMModel.update_model_params()
    • KIMModel.write_kim_model()
    • KIMModel.get_model_from_manifest()
    • KIMModel.get_model_driver_name()
  • ModelTorch
    • ModelTorch.forward()
    • ModelTorch.write_kim_model()
    • ModelTorch.fit()
    • ModelTorch.save()
    • ModelTorch.load()
    • ModelTorch.set_save_metadata()
    • ModelTorch.descriptor
    • ModelTorch.device
    • ModelTorch.dtype
    • ModelTorch.save_prefix
    • ModelTorch.save_start
    • ModelTorch.save_frequency
  • NeuralNetwork
    • NeuralNetwork.add_layers()
    • NeuralNetwork.forward()
    • NeuralNetwork.write_kim_model()
  • LinearRegression
    • LinearRegression.forward()
    • LinearRegression.fit()
• kliff.models.kim
  • KIMComputeArguments
    • KIMComputeArguments.implemented_property
    • KIMComputeArguments.compute()
  • KIMModel
    • KIMModel.init_model_params()
    • KIMModel.init_influence_distance()
    • KIMModel.init_supported_species()
    • KIMModel.get_compute_argument_class()
    • KIMModel.get_kim_model_params()
    • KIMModel.create_a_kim_compute_argument()
    • KIMModel.set_params_mutable()
    • KIMModel.set_one_opt_param()
    • KIMModel.update_model_params()
    • KIMModel.write_kim_model()
    • KIMModel.get_model_from_manifest()
    • KIMModel.get_model_driver_name()
  • KIMModelError
• kliff.models.lennard_jones
  • LJComputeArguments
    • LJComputeArguments.implemented_property
    • LJComputeArguments.compute()
    • LJComputeArguments.calc_phi()
    • LJComputeArguments.calc_phi_dphi()
  • LennardJones
    • LennardJones.init_model_params()
    • LennardJones.init_influence_distance()
    • LennardJones.init_supported_species()
    • LennardJones.get_compute_argument_class()
• kliff.models.linear_regression
  • LinearRegression
    • LinearRegression.forward()
    • LinearRegression.fit()
  • LinearRegressionError
• kliff.models.model
  • ComputeArguments
    • ComputeArguments.implemented_property
    • ComputeArguments.compute()
    • ComputeArguments.get_compute_flag()
    • ComputeArguments.get_property()
    • ComputeArguments.get_energy()
    • ComputeArguments.get_forces()
    • ComputeArguments.get_stress()
    • ComputeArguments.get_prediction()
    • ComputeArguments.get_reference()
  • Model
    • Model.init_model_params()
    • Model.init_influence_distance()
    • Model.init_supported_species()
    • Model.get_compute_argument_class()
    • Model.write_kim_model()
    • Model.get_influence_distance()
    • Model.get_supported_species()
    • Model.get_model_params()
    • Model.echo_model_params()
    • Model.read_opt_params()
    • Model.set_params_mutable()
    • Model.set_opt_params()
    • Model.set_one_opt_param()
    • Model.echo_opt_params()
    • Model.get_num_opt_params()
    • Model.get_opt_params()
    • Model.update_model_params()
    • Model.get_opt_param_name_value_and_indices()
    • Model.get_formatted_param_bounds()
    • Model.opt_params_has_bounds()
    • Model.save()
    • Model.load()
    • Model.named_parameters()
    • Model.parameters()
  • ModelError
• kliff.models.model_torch
  • ModelTorch
    • ModelTorch.forward()
    • ModelTorch.write_kim_model()
    • ModelTorch.fit()
    • ModelTorch.save()
    • ModelTorch.load()
    • ModelTorch.set_save_metadata()
    • ModelTorch.descriptor
    • ModelTorch.device
    • ModelTorch.dtype
    • ModelTorch.save_prefix
    • ModelTorch.save_start
    • ModelTorch.save_frequency
  • ModelTorchError
• kliff.models.neural_network
  • NeuralNetwork
    • NeuralNetwork.add_layers()
    • NeuralNetwork.forward()
    • NeuralNetwork.write_kim_model()
  • NeuralNetworkError
• kliff.models.parameter
  • Parameter
    • Parameter.name
    • Parameter.transform_function
    • Parameter.index
    • Parameter.bounds
    • Parameter.opt_mask
    • Parameter.name
    • Parameter.transform_function
    • Parameter.index
    • Parameter.bounds
    • Parameter.opt_mask
    • Parameter.transform()
    • Parameter.inverse_transform()
    • Parameter.copy_from_param_space()
    • Parameter.copy_from_model_space()
    • Parameter.get_numpy_array_model_space()
    • Parameter.get_numpy_array_param_space()
    • Parameter.get_opt_numpy_array_param_space()
    • Parameter.copy_at_param_space()
    • Parameter.add_transform()
    • Parameter.add_bounds_model_space()
    • Parameter.add_bounds_param_space()
    • Parameter.add_opt_mask()
    • Parameter.get_bounds_param_space()
    • Parameter.get_bounds_model_space()
    • Parameter.has_bounds()
    • Parameter.as_dict()
    • Parameter.save()
    • Parameter.from_dict()
    • Parameter.load()
    • Parameter.get_opt_param_name_value_and_indices()
    • Parameter.lower_bound
    • Parameter.upper_bound
    • Parameter.is_mutable
  • ParameterError
• kliff.neighbor
• kliff.neighbor.neighbor
• kliff.parallel
  • parmap1()
  • parmap2()
  • get_MPI_world_size()
  • get_context()
• kliff.trainer
• kliff.trainer.base_trainer
  • Trainer
    • Trainer.parse_manifest()
    • Trainer.config_to_dict()
    • Trainer.from_file()
    • Trainer.get_trainer_hash()
    • Trainer.initialize()
    • Trainer.seed_all()
    • Trainer.setup_workspace()
    • Trainer.setup_dataset()
    • Trainer.save_config()
    • Trainer.setup_dataset_transforms()
    • Trainer.setup_model()
    • Trainer.setup_parameter_transforms()
    • Trainer.setup_optimizer()
    • Trainer.setup_dataset_split()
    • Trainer.log_per_atom_outputs()
    • Trainer.loss()
    • Trainer.checkpoint()
    • Trainer.train_step()
    • Trainer.validation_step()
    • Trainer.get_optimizer()
    • Trainer.train()
    • Trainer.save_kim_model()
    • Trainer.write_training_env_edn()
  • TrainerError
• kliff.trainer.kim_trainer
  • KIMTrainer
    • KIMTrainer.setup_model()
    • KIMTrainer.setup_optimizer()
    • KIMTrainer.loss()
    • KIMTrainer.checkpoint()
    • KIMTrainer.train_step()
    • KIMTrainer.validation_step()
    • KIMTrainer.get_optimizer()
    • KIMTrainer.train()
    • KIMTrainer.save_kim_model()
• kliff.trainer.lightning_trainer
• kliff.trainer.torch_trainer
  • DNNTrainer
    • DNNTrainer.setup_optimizer()
    • DNNTrainer.loss()
    • DNNTrainer.checkpoint()
    • DNNTrainer.load_checkpoint()
    • DNNTrainer.get_last_checkpoint()
    • DNNTrainer.train_step()
    • DNNTrainer.validation_step()
    • DNNTrainer.train()
    • DNNTrainer.setup_model()
    • DNNTrainer.save_kim_model()
    • DNNTrainer.setup_dataloaders()
    • DNNTrainer.setup_parameter_transforms()
• kliff.trainer.utils
• kliff.trainer.utils.dataloaders
  • NeighborListDataset
  • DescriptorDataset
    • DescriptorDataset.collate()
    • DescriptorDataset.add_transform()
  • GraphDataset
    • GraphDataset.len()
    • GraphDataset.get()
• kliff.trainer.utils.lightning_utils
  • SaveModelCallback
    • SaveModelCallback.on_validation_epoch_end()
  • SavePerAtomPredictions
    • SavePerAtomPredictions.on_validation_batch_end()
    • SavePerAtomPredictions.on_train_batch_end()
• kliff.trainer.utils.losses
  • MSE_loss()
  • MAE_loss()
• kliff.transforms
• kliff.transforms.configuration_transforms
  • ConfigurationTransform
    • ConfigurationTransform.forward()
    • ConfigurationTransform.inverse()
    • ConfigurationTransform.transform()
    • ConfigurationTransform.copy_to_config
    • ConfigurationTransform.collate_fn()
    • ConfigurationTransform.export_kim_model()
  • RadialGraph
    • RadialGraph.forward()
    • RadialGraph.to_py_graph()
    • RadialGraph.export_kim_model()
  • Descriptor()
  • show_available_descriptors()
  • PyGGraph
    • PyGGraph.from_dict()
    • PyGGraph.to_dict()
• kliff.transforms.configuration_transforms.configuration_transform
  • ConfigurationTransform
    • ConfigurationTransform.forward()
    • ConfigurationTransform.inverse()
    • ConfigurationTransform.transform()
    • ConfigurationTransform.copy_to_config
    • ConfigurationTransform.collate_fn()
    • ConfigurationTransform.export_kim_model()
• kliff.transforms.configuration_transforms.default_hyperparams
  • symmetry_functions_set51()
  • symmetry_functions_set30()
  • bispectrum_default()
  • soap_default()
• kliff.transforms.configuration_transforms.descriptor_initializers
  • initialize_symmetry_functions()
  • initialize_bispectrum_functions()
• kliff.transforms.configuration_transforms.descriptors
  • AvailableDescriptors()
  • show_available_descriptors()
  • Descriptor()
  • DescriptorsError
• kliff.transforms.configuration_transforms.graphs
  • RadialGraph
    • RadialGraph.forward()
    • RadialGraph.to_py_graph()
    • RadialGraph.export_kim_model()
  • PyGGraph
    • PyGGraph.from_dict()
    • PyGGraph.to_dict()
• kliff.transforms.configuration_transforms.graphs.generate_graph
  • PyGGraph
    • PyGGraph.from_dict()
    • PyGGraph.to_dict()
  • RadialGraph
    • RadialGraph.forward()
    • RadialGraph.to_py_graph()
    • RadialGraph.export_kim_model()
• kliff.transforms.configuration_transforms.utils
  • get_bs_size()
  • get_soap_size()
• kliff.transforms.parameter_transforms
  • ParameterTransform
    • ParameterTransform.transform()
    • ParameterTransform.inverse_transform()
  • LogParameterTransform
    • LogParameterTransform.transform()
    • LogParameterTransform.inverse_transform()
• kliff.transforms.property_transforms
  • PropertyTransform
    • PropertyTransform.keep_original
    • PropertyTransform.original_values
    • PropertyTransform.property_key
    • PropertyTransform.keep_original
    • PropertyTransform.transform()
    • PropertyTransform.inverse()
    • PropertyTransform.get_configuration_list()
  • NormalizedPropertyTransform
    • NormalizedPropertyTransform.transform()
    • NormalizedPropertyTransform.inverse()
  • RMSNormalizePropertyTransform
    • RMSNormalizePropertyTransform.transform()
    • RMSNormalizePropertyTransform.inverse()
  • RMSMagnitudeNormalizePropertyTransform
    • RMSMagnitudeNormalizePropertyTransform.transform()
    • RMSMagnitudeNormalizePropertyTransform.inverse()
  • PropertyTransformError
• kliff.uq
  • MCMC
    • MCMC.builtin_samplers
  • get_T0()
  • mser()
  • autocorr()
  • rhat()
  • Bootstrap
  • BootstrapEmpiricalModel
    • BootstrapEmpiricalModel.generate_bootstrap_compute_arguments()
    • BootstrapEmpiricalModel.save_bootstrap_compute_arguments()
    • BootstrapEmpiricalModel.load_bootstrap_compute_arguments()
    • BootstrapEmpiricalModel.run()
    • BootstrapEmpiricalModel.restore_loss()
  • BootstrapNeuralNetworkModel
    • BootstrapNeuralNetworkModel.generate_bootstrap_compute_arguments()
    • BootstrapNeuralNetworkModel.save_bootstrap_compute_arguments()
    • BootstrapNeuralNetworkModel.load_bootstrap_compute_arguments()
    • BootstrapNeuralNetworkModel.run()
    • BootstrapNeuralNetworkModel.restore_loss()
• kliff.uq.bootstrap
  • Bootstrap
  • bootstrap_cas_generator_empirical()
  • get_identifiers_from_compute_arguments()
  • default_callback()
  • BootstrapEmpiricalModel
    • BootstrapEmpiricalModel.generate_bootstrap_compute_arguments()
    • BootstrapEmpiricalModel.save_bootstrap_compute_arguments()
    • BootstrapEmpiricalModel.load_bootstrap_compute_arguments()
    • BootstrapEmpiricalModel.run()
    • BootstrapEmpiricalModel.restore_loss()
  • bootstrap_cas_generator_neuralnetwork()
  • get_identifiers_from_fingerprints()
  • BootstrapNeuralNetworkModel
    • BootstrapNeuralNetworkModel.generate_bootstrap_compute_arguments()
    • BootstrapNeuralNetworkModel.save_bootstrap_compute_arguments()
    • BootstrapNeuralNetworkModel.load_bootstrap_compute_arguments()
    • BootstrapNeuralNetworkModel.run()
    • BootstrapNeuralNetworkModel.restore_loss()
  • BootstrapError
• kliff.uq.mcmc
  • logprior_uniform()
  • get_T0()
  • MCMC
    • MCMC.builtin_samplers
  • MCMCError
• kliff.uq.mcmc_utils
  • mser()
  • autocorr()
  • rhat()
• kliff.utils
  • length_equal()
  • torch_available()
  • torch_geometric_available()
  • split_string()
  • seed_all()
  • to_path()
  • download_dataset()
  • create_directory()
  • yaml_dump()
  • yaml_load()
  • pickle_dump()
  • pickle_load()
  • stress_to_voigt()
  • stress_to_tensor()
  • is_kim_model_installed()
  • install_kim_model()
  • get_n_configs_in_xyz()
  • str_to_numpy()